Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM113321
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
92.8±n/a nM
Comments
extracted
Citation
 Cacatian, S; Claremon, DA; Dillard, LW; Fuchs, K; Heine, N; Jia, L; Leftheris, K; McKeever, B; Morales-Ramos, A; Singh, SB; Venkatraman, S; Wu, G; Wu, Z; Xu, Z; Yuan, J; Zheng, Y Inhibitors of beta-secretase US Patent  US9212153 Publication Date 12/15/2015 
Target
Name:
Beta-secretase 1 [1-458]
Synonyms:
BACE | BACE1 | BACE1_HUMAN | Beta-secretase 1 (aa 1-458) | KIAA1149
Type:
n/a
Mol. Mass.:
50753.53
Organism:
Homo sapiens (Human)
Description:
Truncation 1-458 aa with His-tag at C-terminus
Residue:
458
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTI
  
Inhibitor
Name:
BDBM113321
Synonyms:
US10336717, Compound 489 | US8633212, 489 | US9212153, 489
Type:
Small organic molecule
Emp. Form.:
C20H29N3O2
Mol. Mass.:
343.4632
SMILES:
CCCc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(ON(C)C(N)=N3)c2c1 |r,wD:8.7,11.14,c:22,(-7.21,-.16,;-5.88,-.93,;-4.55,-.16,;-3.21,-.93,;-3.21,-2.47,;-1.88,-3.24,;-.55,-2.47,;.92,-2.95,;1.82,-1.7,;2.59,-.37,;4.13,-.37,;4.9,-1.7,;4.13,-3.04,;2.59,-3.04,;6.44,-1.7,;7.21,-3.04,;.92,-.46,;2.16,.45,;1.69,1.91,;2.46,3.24,;.15,1.91,;-.62,3.24,;-.33,.45,;-.55,-.93,;-1.88,-.16,)|
Structure:
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